2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide

C28H35N5O3 — CID 71235719

IUPAC2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
SMILESCn1cc(CC(=O)N[C@@H]2CCCC[C@H]2NC2CCCN(c3ccc([N+](=O)[O-])cc3)C2)c2ccccc21
InChIInChI=1S/C28H35N5O3/c1-31-18-20(24-8-2-5-11-27(24)31)17-28(34)30-26-10-4-3-9-25(26)29-21-7-6-16-32(19-21)22-12-14-23(15-13-22)33(35)36/h2,5,8,11-15,18,21,25-26,29H,3-4,6-7,9-10,16-17,19H2,1H3,(H,30,34)/t21?,25-,26-/m1/s1
InChIKeyXMCWUQPPMBPZEU-JNVGEPLTSA-N
MW489.62 g/mol
LogP4.32
Rot. Bonds7

About 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide

2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide (PubChem CID 71235719) has the molecular formula C28H35N5O3 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
PubChem CID71235719
Molecular FormulaC28H35N5O3
Molecular Weight489.62 g/mol
Exact Mass489.27
IUPAC Name2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide
SMILESCn1cc(CC(=O)N[C@@H]2CCCC[C@H]2NC2CCCN(c3ccc([N+](=O)[O-])cc3)C2)c2ccccc21
InChIInChI=1S/C28H35N5O3/c1-31-18-20(24-8-2-5-11-27(24)31)17-28(34)30-26-10-4-3-9-25(26)29-21-7-6-16-32(19-21)22-12-14-23(15-13-22)33(35)36/h2,5,8,11-15,18,21,25-26,29H,3-4,6-7,9-10,16-17,19H2,1H3,(H,30,34)/t21?,25-,26-/m1/s1
InChIKeyXMCWUQPPMBPZEU-JNVGEPLTSA-N
XLogP4.32
TPSA92.44 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.62
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide (CID 71235719) is 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide is Cn1cc(CC(=O)N[C@@H]2CCCC[C@H]2NC2CCCN(c3ccc([N+](=O)[O-])cc3)C2)c2ccccc21.
What is the InChIKey of 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide?
The InChIKey is XMCWUQPPMBPZEU-JNVGEPLTSA-N. The full InChI is InChI=1S/C28H35N5O3/c1-31-18-20(24-8-2-5-11-27(24)31)17-28(34)30-26-10-4-3-9-25(26)29-21-7-6-16-32(19-21)22-12-14-23(15-13-22)33(35)36/h2,5,8,11-15,18,21,25-26,29H,3-4,6-7,9-10,16-17,19H2,1H3,(H,30,34)/t21?,25-,26-/m1/s1.
What are the key properties of 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide?
2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide has a molecular weight of 489.62 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylindol-3-yl)-N-[(1R,2R)-2-[[1-(4-nitrophenyl)piperidin-3-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 71235719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).